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845885-86-1 molecular structure
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3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

ChemBase ID: 10562
Molecular Formular: C10H14BNO2
Molecular Mass: 191.03466
Monoisotopic Mass: 191.11175909
SMILES and InChIs

SMILES:
c1cncc(c1)B1OCC(CO1)(C)C
Canonical SMILES:
CC1(C)COB(OC1)c1cccnc1
InChI:
InChI=1S/C10H14BNO2/c1-10(2)7-13-11(14-8-10)9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3
InChIKey:
QMEKTOQBDDVVBE-UHFFFAOYSA-N

Cite this record

CBID:10562 http://www.chembase.cn/molecule-10562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
IUPAC Traditional name
3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
Synonyms
5,5-Dimethyl-2-(pyridin-3-yl)-1,3,2-dioxaborinane
Pyridine-3-boronic acid, neopentylglycol ester
3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
Pyridine-3-boronic acid neopentylglycol ester
5,5-Dimethyl-2-(3-pyridyl)-1,3,2-dioxaborinane
Pyridine-3-boronic acid neopentylglycol ester
3-Pyridineboronic acid neopentylglycol ester
吡啶-3-硼酸新戊二醇酯
3-吡啶硼酸新戊二醇酯
CAS Number
845885-86-1
MDL Number
MFCD03425979
PubChem SID
24883211
160973869
PubChem CID
2794717

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.757069  LogD (pH = 7.4) 2.7657876 
Log P 2.7659  Molar Refractivity 49.0669 cm3
Polarizability 21.259169 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-96 °C(lit.) expand Show data source
92-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H14BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642622 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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